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ENAMINE-ZINC05937438

 MMsINC code: MMs01646441
Type: Neutral
Formula: C20H31N3O4S
SMILES:   S(CCC(NC(=O)c1ccccc1OC)C(=O)N(CC(=O)NC(C)C)CC)C
InChI:   InChI=1/C20H31N3O4S/c1-6-23(13-18(24)21-14(2)3)20(26)16(11-12-28-5)22-19(25)15-9-7-8-10-17(15)27-4/h7-10,14,16H,6,11-13H2,1-5H3,(H,21,24)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -3.99582  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862962  Sterimol/B1: 2.44397  Sterimol/B2: 3.26704  Sterimol/B3: 4.92641
  Sterimol/B4: 11.3343  Sterimol/L: 17.4408 
 
 Surface and Volume Properties
  Accessible surface: 710.359  Positive charged surface: 479.833  Negative charged surface: 230.526  Volume: 402.25
  Hydrophobic surface: 538.064  Hydrophilic surface: 172.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.